(2,6-diisopropyl-4-(3-(trifluoromethyl)-3H-diazirin-3-yl)phenyl)methanol

ID: ALA4748423

Chembl Id: CHEMBL4748423

PubChem CID: 162649192

Max Phase: Preclinical

Molecular Formula: C15H19F3N2O

Molecular Weight: 300.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1cc(C2(C(F)(F)F)N=N2)cc(C(C)C)c1CO

Standard InChI:  InChI=1S/C15H19F3N2O/c1-8(2)11-5-10(14(19-20-14)15(16,17)18)6-12(9(3)4)13(11)7-21/h5-6,8-9,21H,7H2,1-4H3

Standard InChI Key:  FGQXQCSYLCZOIU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4748423

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 300.32

Molecular Weight (Monoisotopic): 300.1449

AlogP: 4.61

#Rotatable Bonds: 4

Polar Surface Area: 44.95

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.99

CX LogD: 4.99

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.87

Np Likeness Score: 0.21

References

1. Shalabi AR,Yu Z,Zhou X,Jounaidi Y,Chen H,Dai J,Kent DE,Feng HJ,Forman SA,Cohen JB,Bruzik KS,Miller KW.  (2020)  A potent photoreactive general anesthetic with novel binding site selectivity for GABA receptors.,  194  [PMID:32247113] [10.1016/j.ejmech.2020.112261]

Source

Source(1):

• Scientific Literature